Using four distinct configurations of the boron-vacancy (BV) complex in silicon, we investigate the experimentally observed defect metastability of the BV complex in silicon using the HSE06 hybrid functional within the density functional theory formalism. We identify the experimentally observed metastable configurations of the defect complex when the substitutional boron is in the nearest neighbor position with respect to silicon vacancy and when the two defects are in the next (second) nearest neighbor position with respect to each other. The next (second) nearest neighbor position consists of two configurations that almost degenerate with C1 and C1h symmetry.
Funding statement: This work is based on the research supported in part by the National Research Foundation of South Africa (Grant specific unique reference number (UID) 76938). The grant holder acknowledges that opinions, findings and conclusions or recommendations expressed in any publication generated by the NRF supported research are that of the author(s), and that the NRF accepts no liability whatsoever in this regard.
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